6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C18H15ClN4O — CID 86685970

IUPAC6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(Cn2ccnc2)c1
InChIInChI=1S/C18H15ClN4O/c19-15-1-2-17-14(8-15)3-5-23(18(17)24)16-7-13(9-21-10-16)11-22-6-4-20-12-22/h1-2,4,6-10,12H,3,5,11H2
InChIKeyULCQDDRXMDJVIF-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.18
Rot. Bonds3

About 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 86685970) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID86685970
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(Cn2ccnc2)c1
InChIInChI=1S/C18H15ClN4O/c19-15-1-2-17-14(8-15)3-5-23(18(17)24)16-7-13(9-21-10-16)11-22-6-4-20-12-22/h1-2,4,6-10,12H,3,5,11H2
InChIKeyULCQDDRXMDJVIF-UHFFFAOYSA-N
XLogP3.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46871638
2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 76210601
Azole, 20
CID 11517747
(3,4-Dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10694580
(4-(2-Chlorophenethyl)piperazin-1-yl)(imidazo[1,2-a]pyridin-8-yl)methanone
CID 42607158
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
CID 66571195
5-(2-Aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 66571377
6-Chloro-2-pyridin-3-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 86685957
6-Chloro-7-fluoro-2-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 89600074
6-Chloro-3,4-dihydro-3-methyl-2-(3-pyridinyl)-1(2h)-isoquinolinone
CID 89600315

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 86685970) is 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Cl)cc2CCN1c1cncc(Cn2ccnc2)c1.
What is the InChIKey of 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ULCQDDRXMDJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-15-1-2-17-14(8-15)3-5-23(18(17)24)16-7-13(9-21-10-16)11-22-6-4-20-12-22/h1-2,4,6-10,12H,3,5,11H2.
What are the key properties of 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 338.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86685970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).